[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen phosphite

C33H36FN10O10P — CID 137123154

About [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen phosphite

[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen phosphite (PubChem CID 137123154) has the molecular formula C33H36FN10O10P and a molecular weight of 782.68 g/mol. Its IUPAC name is [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen phosphite.

Molecular Properties

• Compound Name: [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen phosphite
• PubChem CID: 137123154
• Molecular Formula: C33H36FN10O10P
• Molecular Weight: 782.68 g/mol
• Exact Mass: 782.23
• IUPAC Name: [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen phosphite
• SMILES: CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](F)[C@H]2OP(O)OC[C@@]23CO[C@@H]([C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O2)[C@@H]3C)c(=O)[nH]1
• InChI: InChI=1S/C33H36FN10O10P/c1-15(2)27(46)41-32-40-26-21(29(48)42-32)38-14-44(26)30-23(19(34)18(9-45)52-30)54-55(49)51-11-33-10-50-22(16(33)3)31(53-33)43-13-37-20-24(35-12-36-25(20)43)39-28(47)17-7-5-4-6-8-17/h4-8,12-16,18-19,22-23,30-31,45,49H,9-11H2,1-3H3,(H,35,36,39,47)(H2,40,41,42,46,48)/t16-,18+,19+,22+,23+,30+,31+,33+,55?/m0/s1
• InChIKey: NOKBLQNUNOGXQO-JNIMRZBZSA-N
• XLogP: 1.96
• TPSA: 251.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.68
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen phosphite?

The IUPAC name of [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen phosphite (CID 137123154) is [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen phosphite.

What is the SMILES notation for [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen phosphite?

The canonical SMILES for [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen phosphite is CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](F)[C@H]2OP(O)OC[C@@]23CO[C@@H]([C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O2)[C@@H]3C)c(=O)[nH]1.

What is the InChIKey of [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen phosphite?

The InChIKey is NOKBLQNUNOGXQO-JNIMRZBZSA-N. The full InChI is InChI=1S/C33H36FN10O10P/c1-15(2)27(46)41-32-40-26-21(29(48)42-32)38-14-44(26)30-23(19(34)18(9-45)52-30)54-55(49)51-11-33-10-50-22(16(33)3)31(53-33)43-13-37-20-24(35-12-36-25(20)43)39-28(47)17-7-5-4-6-8-17/h4-8,12-16,18-19,22-23,30-31,45,49H,9-11H2,1-3H3,(H,35,36,39,47)(H2,40,41,42,46,48)/t16-,18+,19+,22+,23+,30+,31+,33+,55?/m0/s1.

What are the key properties of [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen phosphite?

[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen phosphite has a molecular weight of 782.68 g/mol, XLogP of 1.96, 12 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] hydrogen phosphite is sourced from PubChem (CID 137123154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).